CID 456413

(3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-propoxy-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

Molecular Formula
C18H17ClF3NO2
SMILES
CCCO[C@H]1C(=O)NC2=C([C@]1(C#CC3CC3)C(F)(F)F)C=C(C=C2)Cl
InChI
InChI=1S/C18H17ClF3NO2/c1-2-9-25-15-16(24)23-14-6-5-12(19)10-13(14)17(15,18(20,21)22)8-7-11-3-4-11/h5-6,10-11,15H,2-4,9H2,1H3,(H,23,24)/t15-,17-/m0/s1
InChIKey
HHVMOEKHPAJLEC-RDJZCZTQSA-N
Compound name
(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-propoxy-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.09 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09728 172.3
[M+Na]+ 394.07922 189.0
[M-H]- 370.08272 173.7
[M+NH4]+ 389.12382 182.7
[M+K]+ 410.05316 176.4
[M+H-H2O]+ 354.08726 161.2
[M+HCOO]- 416.08820 177.7
[M+CH3COO]- 430.10385 217.7
[M+Na-2H]- 392.06467 175.3
[M]+ 371.08945 169.0
[M]- 371.09055 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.